BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHR

Number of entries in BioLiP:

Chemical formula:

C38 H46 N6 O5

InChI:

InChI=1S/C38H46N6O5/c1-24-4-11-30-21-32(24)43-36(47)23-41-34(45)3-2-18-40-35(46)20-26-9-16-31(17-10-26)42-38(49)33(19-25-5-12-28(30)13-6-25)44-37(48)29-14-7-27(22-39)8-15-29/h4-6,9-13,16-17,21,27,29,33H,2-3,7-8,14-15,18-20,22-23,39H2,1H3,(H,40,46)(H,41,45)(H,42,49)(H,43,47)(H,44,48)/t27-,29-,33-/m0/s1

InChIKey:

URXDTFSNSIZMCS-GSZYCOFVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NCC1CCC(CC1)C(=O)NC1Cc2ccc(cc2)c2cc(NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC1=O)c(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc-2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC(=O)[C@H](Cc4ccc2cc4)NC(=O)C5CCC(CC5)CN
CACTVS 3.385	Cc1ccc2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(NC(=O)[C@H](Cc4ccc2cc4)NC(=O)[C@H]5CC[C@H](CN)CC5)cc3
OpenEye OEToolkits 2.0.7	Cc1ccc-2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(cc3)NC(=O)C(Cc4ccc2cc4)NC(=O)C5CCC(CC5)CN
CACTVS 3.385	Cc1ccc2cc1NC(=O)CNC(=O)CCCNC(=O)Cc3ccc(NC(=O)[CH](Cc4ccc2cc4)NC(=O)[CH]5CC[CH](CN)CC5)cc3

Name:

(1r,4S)-4-(aminomethyl)-N-[(24S)-5-methyl-8,11,16,23-tetraoxo-7,10,15,22-tetraazatetracyclo[24.2.2.2~18,21~.1~2,6~]tritriaconta-1(28),2(33),3,5,18,20,26,29,31-nonaen-24-yl]cyclohexane-1-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).